Materials Data on Ca5Ga3 by Materials Project

doi:10.17188/1749685

Title: Materials Data on Ca5Ga3 by Materials Project

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Abstract

Ca5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ca–Ga bond lengths are 3.22 Å. In the second Ca site, Ca is bonded to five Ga atoms to form a mixture of distorted corner, edge, and face-sharing CaGa5 trigonal bipyramids. There are a spread of Ca–Ga bond distances ranging from 3.18–3.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.50 Å.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1189870

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ca5Ga3; Ca-Ga

OSTI Identifier:: 1749685

DOI:: https://doi.org/10.17188/1749685

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                    The Materials Project. Materials Data on Ca5Ga3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749685.

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                    The Materials Project. Materials Data on Ca5Ga3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749685

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                    The Materials Project. 2020.  
"Materials Data on Ca5Ga3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749685.  https://www.osti.gov/servlets/purl/1749685. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1749685,

  title        = {Materials Data on Ca5Ga3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ca–Ga bond lengths are 3.22 Å. In the second Ca site, Ca is bonded to five Ga atoms to form a mixture of distorted corner, edge, and face-sharing CaGa5 trigonal bipyramids. There are a spread of Ca–Ga bond distances ranging from 3.18–3.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.50 Å.},

  doi          = {10.17188/1749685},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1749685

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